脱氧青蒿素的核磁共振谱及其分子几何构型研究  

Study on NMR of deoxoartemisinin and its geometry

作　　者：曾宪栋[1] 许旋[2] 

机构地区：[1]广东药学院无机化学教研室,广东广州510006 [2]华南师范大学化学与环境学院,广东广州510631

出　　处：《广东药学院学报》2006年第2期130-132,共3页Academic Journal of Guangdong College of Pharmacy

基　　金：广东药学院资助项目(43540103)

摘　　要：应用分子力场UFF,半经验PM3及从头算HF/3-21G3种方法对脱氧青蒿素分子进行几何优化,得到3个优势构型,对它们使用GIAO方法在HF/6-311+G(2d,p)水平上计算磁屏蔽张量后,预测出3套脱氧青蒿素核磁共振氢谱及碳谱。这3套谱图与实验谱图比较,显示由HF/3-21G法优化的构型,计算出的核磁共振谱图最精确。Three methods, i. e. , UFF, PM3, and HF/3 -21G were employed to study the geometry of deoxoartemisinin. The shielding tensors were computed with GIAO method at HF/6 -311 ＋ G （2d, p） level, and δ^1H - NMR and δ13 C-NMR for three geometries of deoxoartemisinin were predicted. The comparison of predicted values with the experimental values indicated that predicted chemical shifts based on the geometry optimized by HF/3 -21 were the most accurate among the three methods.

关 键 词：脱氧青蒿素 核磁共振 GIAO 从头算 分子构型 

分 类 号：R284[医药卫生—中药学]